3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid

C12H12FNO3S — CID 138697143

IUPAC3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(SC1CN(C(=O)O)CC1F)c1ccccc1
InChIInChI=1S/C12H12FNO3S/c13-9-6-14(12(16)17)7-10(9)18-11(15)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,16,17)
InChIKeyLGPUGYNLWMOOKF-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.26
Rot. Bonds2

About 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid

3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 138697143) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID138697143
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Name3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(SC1CN(C(=O)O)CC1F)c1ccccc1
InChIInChI=1S/C12H12FNO3S/c13-9-6-14(12(16)17)7-10(9)18-11(15)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,16,17)
InChIKeyLGPUGYNLWMOOKF-UHFFFAOYSA-N
XLogP2.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid (CID 138697143) is 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid is O=C(SC1CN(C(=O)O)CC1F)c1ccccc1.
What is the InChIKey of 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is LGPUGYNLWMOOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S/c13-9-6-14(12(16)17)7-10(9)18-11(15)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,16,17).
What are the key properties of 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid?
3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138697143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).